ACCESSION: MSBNK-Keio_Univ-KO001438
RECORD_TITLE: L-(-)-Mandelic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M068

CH$NAME: (R)-Mandelate
CH$NAME: (R)-2-Hydroxy-2-phenylacetic acid
CH$NAME: (R)-Mandelic acid
CH$NAME: (R)-2-Hydroxy-2-phenylacetate
CH$NAME: L-(-)-Mandelic acid
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.04734
CH$SMILES: OC(=O)[C@H](O)c(c1)cccc1
CH$IUPAC: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1
CH$LINK: CAS 611-71-2
CH$LINK: CHEBI 32382
CH$LINK: KEGG C01983
CH$LINK: NIKKAJI J43.326H
CH$LINK: PUBCHEM SID:5080
CH$LINK: INCHIKEY IWYDHOAUDWTVEP-SSDOTTSWSA-N
CH$LINK: COMPTOX DTXSID4046523

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 151
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9100000000-b577195913c64f43bc8f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  35.300 29703.0 1
  36.800 39604.0 1
  45.300 717822.5 4
  45.700 99010.0 1
  58.000 128713.0 1
  59.100 195911087.0 999
  60.300 108911.0 1
  61.000 2559408.5 13
  71.400 54455.5 1
  73.200 554456.0 3
  75.000 64356.5 1
  77.000 366337.0 2
  78.600 79208.0 1
  86.300 14851.5 1
  87.400 108911.0 1
  89.300 905941.5 5
  89.500 193069.5 1
  91.200 103960.5 1
  92.400 69307.0 1
  97.000 193069.5 1
  101.100 1024753.5 5
  103.200 138614.0 1
  103.500 39604.0 1
  105.400 252475.5 1
  107.100 13683182.0 70
  114.900 1524754.0 8
  118.300 49505.0 1
  120.700 24752.5 1
  133.100 74257.5 1
  136.200 698020.5 4
  148.700 24752.5 1
  151.100 5628718.5 29
//